tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

C21H26ClN3O3 — CID 170396213

IUPACtert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(26)16-6-7-17(23-19(16)22)25-9-8-18(24-25)27-12-15-11-13-4-5-14(15)10-13/h6-9,13-15H,4-5,10-12H2,1-3H3/t13-,14-,15?/m0/s1
InChIKeyJFYHHZPCSKGSNZ-ZYOSVBKOSA-N
MW403.91 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (PubChem CID 170396213) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
PubChem CID170396213
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(26)16-6-7-17(23-19(16)22)25-9-8-18(24-25)27-12-15-11-13-4-5-14(15)10-13/h6-9,13-15H,4-5,10-12H2,1-3H3/t13-,14-,15?/m0/s1
InChIKeyJFYHHZPCSKGSNZ-ZYOSVBKOSA-N
XLogP4.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 170396215
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 140877261
6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 142372556
6-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 134587269
tert-butyl 2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157497718
tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393579
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 153351097
(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 176854930
tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
CID 161165732
2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylic acid
CID 134393633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (CID 170396213) is tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl.
What is the InChIKey of tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The InChIKey is JFYHHZPCSKGSNZ-ZYOSVBKOSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(26)16-6-7-17(23-19(16)22)25-9-8-18(24-25)27-12-15-11-13-4-5-14(15)10-13/h6-9,13-15H,4-5,10-12H2,1-3H3/t13-,14-,15?/m0/s1.
What are the key properties of tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 170396213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).